MMsINC Database Search


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MMsINC code: MMs01442703

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)N(C(C)C)C(C)C)=O)cccc2

InChI:

InChI=1/C19H23NO4/c1-12(2)20(13(3)4)17(21)11-24-19(23)16-10-9-14-7-5-6-8-15(14)18(16)22/h5-10,12-13,22H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.889 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -4.65796	SlogP: 3.3476	Reactive groups: 0

Topological Properties
Globularity: 0.0426076	Sterimol/B1: 2.42426	Sterimol/B2: 2.81453	Sterimol/B3: 4.54488
Sterimol/B4: 6.49985	Sterimol/L: 17.8134

Surface and Volume Properties
Accessible surface: 586.95	Positive charged surface: 347.112	Negative charged surface: 229.381	Volume: 324.75
Hydrophobic surface: 417.333	Hydrophilic surface: 169.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.